Table 1 Calculated HOMO-LOMO energy gap (EHOMO-LOMO), first singlet

excitation energy (Eopt) and exciton binding energy

Molecules EHOMO-LOMO (eV) Eopt (eV) Eb (eV)
R 2.12 2.21 -0.09
M1 3.16 2.65 0.51
M2 2.71 2.44 0.27
M3 2.14 2.79 -0.65
M4 2.01 2.12 -0.11
M5 2.04 2.24 -0.2

The most authentic way to check out the optoelectronic features, proficiency and exciton
dissociation potential of solar cells is binding energy (Eb). With the help of binding energy, the
relation between hole and electron called as coulombic forces is easily estimated and both the
binding energy and coulombic forces have directly change relations with each other. Exciton
binding energy with minimum value will produce weak coulombic interaction between hole and
electron resulting in the ease of exciton dissociation. Furthermore, low value of binding energy
results in higher value of current charge density (J sc) and better power conversion efficiency of
solar cell. Eb value can be evaluated by finding out the difference between HOMO-LOMO
energy gap and first singlet excitation energy (Eopt) as shown in following equation.
Eb = EHOMO-LOMO - Eopt
Above equation is comprised of three types of energies i.e. Eb (binding energy), EHOMO-LOMO
(HOMO and LUMO energy gap) and Eopt (appropriate magnitude of energy responsible for first
excitation produced while electron and hole pair is generated. Theoretically calculated binding
energies of reference molecule (R) and all designed molecules (M1-M5) is shown in table 1.
The binding energy of reference molecule R is -0.09 eV whereas the Eb values of two designed
molecules M1 and M2 are 0.51 and 0.27 eV which are greater than reference molecule. Other
three molecules M3, M4 and M5 have lower binding energy values than reference molecule
promising for better power conversion efficiency, specifically M3 is of outmost importance for
solar cells having least Eb value among all designed molecules. The decreasing order of binding
energy for reference and designed molecules is M1>M2>R>M4>M5>M3.